c-ClHC=CHCl						PDF
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in cis-1,2-Dichloroethene
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  35Cl nqcc's in c-35ClHC=CH35Cl (MHz).     Calc. Expt. [1,2]     35Cl Xaa   4.08   4.51(6) Xbb - 34.80 - 35.87(3) Xcc 30.72 31.36 Xab ± 54.08   RMS 0.76 (3.2 %) RSD 0.49 (1.1 %)   Xxx 42.11 Xyy 30.72 Xzz - 72.83 ETA - 0.156 Øz,a 54.88 Øa,CCl 55.81 Øz,CCl   0.93
	Table 2.  37Cl nqcc's in c-37ClHC=CH37Cl (MHz).     Calc. Expt. [2]     37Cl Xaa   3.22   3.88(13) Xbb - 27.42 - 28.64(18) Xcc 24.21 24.76 Xab ± 42.62   RMS 0.86 (4.5 %) RSD 0.49 (1.1 %)
	Table 3.  Cl nqcc's in c-35ClHC=CH37Cl (MHz).     Calc. Expt. [2]     35Cl Xaa   4.95   5.46(13) Xbb - 35.67 - 36.78(7) Xcc 30.72 31.32 |Xab| 53.76   RMS 0.78 (3.2 %) RSD 0.49 (1.1 %)   37Cl Xaa   2.53   2.73(12) Xbb - 26.74 - 27.58(8) Xcc 24.21 24.85 |Xab| 42.87     RMS 0.62 (3.4 %) RSD 0.44 (1.1 %)
	Table 2.  Molecular structure parameters rs [1] (Å and degrees). C=C 1.319 CCl 1.717 CH 1.100 CCCl 124.2 CCH 123.2
	[1] H.Takeo, M.Sugie, and C.Matsumura, J.Mol.Struct. 190,205(1988).
	[2] L.A.Leal, J.L.Alonso, and A.G.Lesarri, J.Mol.Spectrosc. 165,368(1994).
	CH2CH2CHCl		CH2CHCl		CH2CCl2		CH2CFCl
	CH2Cl2		CH3SiCl2CH3		BHCl2		SiH2Cl2
	CF2Cl2		O=CCl2		SCl2		SCCl2
	Cl2O		SiCl2		CH3CCl2CH3
	Table of Contents
	Molecules/Chlorine
						cCHClCHCl.html
						Last Modified 15 July 2004